[4-methyl-3-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]phenyl]-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]methanol

C28H30F3N5O — CID 162603669

About [4-methyl-3-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]phenyl]-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]methanol

[4-methyl-3-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]phenyl]-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]methanol (PubChem CID 162603669) has the molecular formula C28H30F3N5O and a molecular weight of 509.58 g/mol. Its IUPAC name is [4-methyl-3-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]phenyl]-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]methanol.

Molecular Properties

• Compound Name: [4-methyl-3-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]phenyl]-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]methanol
• PubChem CID: 162603669
• Molecular Formula: C28H30F3N5O
• Molecular Weight: 509.58 g/mol
• Exact Mass: 509.24
• IUPAC Name: [4-methyl-3-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]phenyl]-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]methanol
• SMILES: CNc1ncc(C#Cc2cc(C(O)Nc3cc(C4CCN(C)CC4)cc(C(F)(F)F)c3)ccc2C)cn1
• InChI: InChI=1S/C28H30F3N5O/c1-18-4-6-22(12-21(18)7-5-19-16-33-27(32-2)34-17-19)26(37)35-25-14-23(13-24(15-25)28(29,30)31)20-8-10-36(3)11-9-20/h4,6,12-17,20,26,35,37H,8-11H2,1-3H3,(H,32,33,34)
• InChIKey: VHAIBAZIQJCTME-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 73.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.58
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-methyl-3-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]phenyl]-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]methanol?

The IUPAC name of [4-methyl-3-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]phenyl]-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]methanol (CID 162603669) is [4-methyl-3-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]phenyl]-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]methanol.

What is the SMILES notation for [4-methyl-3-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]phenyl]-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]methanol?

The canonical SMILES for [4-methyl-3-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]phenyl]-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]methanol is CNc1ncc(C#Cc2cc(C(O)Nc3cc(C4CCN(C)CC4)cc(C(F)(F)F)c3)ccc2C)cn1.

What is the InChIKey of [4-methyl-3-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]phenyl]-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]methanol?

The InChIKey is VHAIBAZIQJCTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O/c1-18-4-6-22(12-21(18)7-5-19-16-33-27(32-2)34-17-19)26(37)35-25-14-23(13-24(15-25)28(29,30)31)20-8-10-36(3)11-9-20/h4,6,12-17,20,26,35,37H,8-11H2,1-3H3,(H,32,33,34).

What are the key properties of [4-methyl-3-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]phenyl]-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]methanol?

[4-methyl-3-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]phenyl]-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]methanol has a molecular weight of 509.58 g/mol, XLogP of 5.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-methyl-3-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]phenyl]-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]methanol is sourced from PubChem (CID 162603669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).